Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-25 23:11:27 UTC |
---|
Update Date | 2016-11-09 01:18:19 UTC |
---|
Accession Number | CHEM026712 |
---|
Identification |
---|
Common Name | (1(10)E,4E,6a,8b)-8-Angeloyloxy-14-oxo-1(10),4,11(13)-germacratrien-12,6-olide |
---|
Class | Small Molecule |
---|
Description | (1(10)E,4E,6a,8b)-8-Angeloyloxy-14-oxo-1(10),4,11(13)-germacratrien-12,6-olide is found in fats and oils. (1(10)E,4E,6a,8b)-8-Angeloyloxy-14-oxo-1(10),4,11(13)-germacratrien-12,6-olide is a constituent of Helianthus annuus (sunflower) |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
6-Formyl-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoic acid | HMDB |
|
---|
Chemical Formula | C20H24O5 |
---|
Average Molecular Mass | 344.402 g/mol |
---|
Monoisotopic Mass | 344.162 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | 6-formyl-10-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate |
---|
Traditional Name | 6-formyl-10-methyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate |
---|
SMILES | C\C=C(\C)C(=O)OC1C\C(C=O)=C/CC\C(C)=C\C2OC(=O)C(=C)C12 |
---|
InChI Identifier | InChI=1S/C20H24O5/c1-5-13(3)19(22)24-17-10-15(11-21)8-6-7-12(2)9-16-18(17)14(4)20(23)25-16/h5,8-9,11,16-18H,4,6-7,10H2,1-3H3/b12-9+,13-5-,15-8+ |
---|
InChI Key | LLFFQXOEXCHHKX-VICSYAIFSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Germacranolides and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Germacranolide
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aldehyde
- Carbonyl group
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kai-9032000000-4692891cb8c08aa0f7b4 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-1049000000-692ace10ac397f5aed5d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0005-7097000000-b282e4f206c147db4c58 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05pt-6940000000-8a8409449396a6e5f300 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9024000000-52e8cd3b3b271a34056f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-9071000000-0fcf7706dc2ee4c5a32e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05o1-4090000000-8c9dec919f35634d4468 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-3049000000-2a4a41a4b021ed9815b4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-003s-9262000000-b9f35ba0f75025d46a54 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kur-9300000000-2e0a938e167da566ff6a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0090000000-286434d136cdd0142ef3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0090000000-8464dd99d56b2f09c989 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-015a-2190000000-1af8893dc5ba695ab91a | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB0031889 |
---|
FooDB ID | FDB008574 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | 35013397 |
---|
ChEBI ID | 174639 |
---|
PubChem Compound ID | 131751200 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|